[2-(methoxycarbonyl)phenyl]boronic acid

• ChemBase ID: 32754
• Molecular Formular: C8H9BO4
• Molecular Mass: 179.96566
• Monoisotopic Mass: 180.05938917
• SMILES: c1(c(cccc1)C(=O)OC)B(O)O
• Canonical SMILES: COC(=O)c1ccccc1B(O)O
• InChI: InChI=1S/C8H9BO4/c1-13-8(10)6-4-2-3-5-7(6)9(11)12/h2-5,11-12H,1H3
• InChIKey: ODAXNYMENLFYMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(methoxycarbonyl)phenyl]boronic acid
• IUPAC Traditional name: 2-(methoxycarbonyl)phenylboronic acid
• Synonyms: 2-Methoxycarbonylphenylboronic acid; Methyl 2-boronobenzoate; 2-(Methoxycarbonyl)benzeneboronic acid; 2-Carbomethoxybenzeneboronic acid; 2-(Methoxycarbonyl)benzeneboronic acid; 2-Methoxycarbonylphenylboronic acid; 2-(甲氧基羰基)苯硼酸; 2-甲氧羰基苯硼酸

Database IDs

• CAS Number: 374538-03-1
• EC Number: 000-000-0
• MDL Number: MFCD02179452
• Beilstein Number: 8313459
• PubChem SID: 24885781; 160996061
• PubChem CID: 2773496

CALCULATED PROPERTIES

• Acid pKa: 8.210875
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7865603
• LogD (pH = 7.4): 1.725278
• Log P: 1.7874
• Molar Refractivity: 42.6288 cm^3
• Polarizability: 17.979872 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-107 °C; 68-70°C; 90-96°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0%; 97%; 98%
• Linear Formula: CH3O2C(C6H4)B(OH)2

DETAILS

Sigma Aldrich - 683809

General description
May contain varying amounts of anhydride
Packaging
1, 5 g in glass bottle